1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide

C43H52N2O4 — CID 77217573

IUPAC1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide
SMILESCC(C)C(N(C(=O)C1(C(N)=O)CC1)C(C(C)C)C(O)(Cc1ccccc1)Cc1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C43H52N2O4/c1-31(2)37(42(48,27-33-17-9-5-10-18-33)28-34-19-11-6-12-20-34)45(40(47)41(25-26-41)39(44)46)38(32(3)4)43(49,29-35-21-13-7-14-22-35)30-36-23-15-8-16-24-36/h5-24,31-32,37-38,48-49H,25-30H2,1-4H3,(H2,44,46)
InChIKeyQOBRBEJGZWSSAA-UHFFFAOYSA-N
MW660.90 g/mol
LogP6.56
Rot. Bonds16

About 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide

1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide (PubChem CID 77217573) has the molecular formula C43H52N2O4 and a molecular weight of 660.90 g/mol. Its IUPAC name is 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide
PubChem CID77217573
Molecular FormulaC43H52N2O4
Molecular Weight660.90 g/mol
Exact Mass660.39
IUPAC Name1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide
SMILESCC(C)C(N(C(=O)C1(C(N)=O)CC1)C(C(C)C)C(O)(Cc1ccccc1)Cc1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C43H52N2O4/c1-31(2)37(42(48,27-33-17-9-5-10-18-33)28-34-19-11-6-12-20-34)45(40(47)41(25-26-41)39(44)46)38(32(3)4)43(49,29-35-21-13-7-14-22-35)30-36-23-15-8-16-24-36/h5-24,31-32,37-38,48-49H,25-30H2,1-4H3,(H2,44,46)
InChIKeyQOBRBEJGZWSSAA-UHFFFAOYSA-N
XLogP6.56
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide (CID 77217573) is 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide is CC(C)C(N(C(=O)C1(C(N)=O)CC1)C(C(C)C)C(O)(Cc1ccccc1)Cc1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide?
The InChIKey is QOBRBEJGZWSSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N2O4/c1-31(2)37(42(48,27-33-17-9-5-10-18-33)28-34-19-11-6-12-20-34)45(40(47)41(25-26-41)39(44)46)38(32(3)4)43(49,29-35-21-13-7-14-22-35)30-36-23-15-8-16-24-36/h5-24,31-32,37-38,48-49H,25-30H2,1-4H3,(H2,44,46).
What are the key properties of 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide?
1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide has a molecular weight of 660.90 g/mol, XLogP of 6.56, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 77217573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).